FMO DATABASE

FMODB ID: J35Q9

Calculation Name: 3Q4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: A

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-449414.893143
FMO2-HF: Nuclear repulsion	416731.041344
FMO2-HF: Total energy	-32683.851798
FMO2-MP2: Total energy	-32778.300504

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
5.89	12.113	0.711	-3.178	-3.755	0.024

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.968

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	HIS	0	-0.030	-0.013	2.659	-17.955	-12.772	0.656	-2.829	-3.010	0.023
4	A	8	ILE	0	0.046	0.024	3.286	-8.363	-7.323	0.055	-0.349	-0.745	0.001
5	A	9	PRO	0	0.036	0.012	5.124	-5.764	-5.764	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.037	-0.017	6.600	-7.066	-7.066	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.001	0.033	8.252	-3.058	-3.058	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.066	0.032	8.642	-2.508	-2.508	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.001	0.009	11.463	-2.305	-2.305	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.057	-0.047	12.433	-2.265	-2.265	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.878	-0.943	13.192	19.596	19.596	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.038	0.027	15.486	-1.417	-1.417	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.090	-0.063	16.713	-1.996	-1.996	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.030	-0.015	18.692	-1.158	-1.158	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.065	0.018	19.862	-0.813	-0.813	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.012	-0.001	21.586	-0.763	-0.763	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.954	0.964	22.665	-13.925	-13.925	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.011	0.022	24.586	-0.595	-0.595	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.005	0.000	25.883	-0.555	-0.555	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.008	-0.005	27.082	-0.487	-0.487	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.003	0.022	29.280	-0.567	-0.567	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.822	0.877	27.269	-10.958	-10.958	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.008	0.001	32.023	-0.437	-0.437	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.019	-0.024	33.146	-0.313	-0.313	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.017	-0.014	34.129	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.012	0.010	36.638	-0.263	-0.263	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.007	-0.014	35.878	-0.365	-0.365	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.028	-0.007	39.542	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.817	-0.894	41.183	6.904	6.904	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.030	-0.013	41.483	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.000	0.016	44.185	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.023	0.023	45.612	-0.173	-0.173	0.000	0.000	0.000	0.000
33	A	37	MET	0	-0.013	-0.013	46.770	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.084	-0.056	48.236	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.043	-0.029	49.760	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.009	0.000	52.413	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.041	-0.038	54.028	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.023	-0.001	54.371	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	43	HIS	0	-0.021	0.019	54.307	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	44	MET	0	0.035	0.001	59.482	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.010	-0.014	61.653	0.015	0.015	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.908	-0.950	60.754	5.134	5.134	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.030	0.009	58.691	0.088	0.088	0.000	0.000	0.000	0.000
44	A	48	SER	0	0.015	0.006	56.920	0.123	0.123	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.016	0.007	55.906	0.118	0.118	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.020	0.009	55.060	0.107	0.107	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.013	0.020	50.438	0.130	0.130	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.043	0.005	51.276	0.065	0.065	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.025	0.000	51.129	0.117	0.117	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.017	-0.015	48.837	0.135	0.135	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.074	-0.049	46.074	0.050	0.050	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.034	0.005	46.281	0.172	0.172	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.859	0.926	43.254	-6.964	-6.964	0.000	0.000	0.000	0.000
54	A	58	PHE	0	-0.001	0.001	39.955	0.204	0.204	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.044	0.018	41.542	0.245	0.245	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.823	-0.872	41.354	7.372	7.372	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.026	-0.028	38.255	0.206	0.206	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.022	0.012	37.116	0.329	0.329	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.028	0.029	35.973	0.310	0.310	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.868	0.921	35.572	-7.378	-7.378	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.028	0.010	32.272	0.274	0.274	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.024	-0.025	31.560	0.570	0.570	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.033	0.024	30.817	0.305	0.305	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.037	-0.025	29.896	0.286	0.286	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.027	-0.014	27.081	0.464	0.464	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.827	-0.890	25.955	10.894	10.894	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.014	0.001	25.264	0.393	0.393	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.004	0.001	23.185	0.534	0.534	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.037	0.018	21.478	1.133	1.133	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.025	-0.016	20.306	0.703	0.703	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.093	-0.042	19.318	0.685	0.685	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.011	-0.005	16.865	0.686	0.686	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.011	0.011	17.928	0.169	0.169	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.935	-0.980	17.778	15.071	15.071	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.006	0.004	18.372	0.566	0.566	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.019	0.024	15.740	0.489	0.489	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.023	0.002	13.513	1.041	1.041	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.012	-0.004	13.381	1.497	1.497	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.055	-0.037	13.161	0.059	0.059	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.031	0.013	8.785	1.074	1.074	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.019	-0.009	9.796	2.288	2.288	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.063	-0.047	11.380	0.467	0.467	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.905	-0.931	10.549	23.538	23.538	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.031	0.009	7.187	1.060	1.060	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.018	0.008	8.684	1.880	1.880	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.016	-0.012	11.482	-0.555	-0.555	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.004	-0.007	8.978	-0.932	-0.932	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.070	-0.041	7.671	2.285	2.285	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.086	-0.037	9.224	-0.595	-0.595	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.040	0.000	12.737	-1.786	-1.786	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)